(3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate

C17H20O6 — CID 163022299

IUPAC(3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate
SMILESCC(=O)OC1CC=C(C)CC2OC(=O)C(C)C2C2C=C1C(=O)O2
InChIInChI=1S/C17H20O6/c1-8-4-5-12(21-10(3)18)11-7-14(23-17(11)20)15-9(2)16(19)22-13(15)6-8/h4,7,9,12-15H,5-6H2,1-3H3
InChIKeyMBSONWVPLADQOL-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.69
Rot. Bonds1

About (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate

(3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate (PubChem CID 163022299) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate.

Molecular Properties

Compound Name(3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate
PubChem CID163022299
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate
SMILESCC(=O)OC1CC=C(C)CC2OC(=O)C(C)C2C2C=C1C(=O)O2
InChIInChI=1S/C17H20O6/c1-8-4-5-12(21-10(3)18)11-7-14(23-17(11)20)15-9(2)16(19)22-13(15)6-8/h4,7,9,12-15H,5-6H2,1-3H3
InChIKeyMBSONWVPLADQOL-UHFFFAOYSA-N
XLogP1.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate?
The IUPAC name of (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate (CID 163022299) is (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate.
What is the SMILES notation for (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate?
The canonical SMILES for (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate is CC(=O)OC1CC=C(C)CC2OC(=O)C(C)C2C2C=C1C(=O)O2.
What is the InChIKey of (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate?
The InChIKey is MBSONWVPLADQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-8-4-5-12(21-10(3)18)11-7-14(23-17(11)20)15-9(2)16(19)22-13(15)6-8/h4,7,9,12-15H,5-6H2,1-3H3.
What are the key properties of (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate?
(3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate has a molecular weight of 320.34 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8-dimethyl-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-8,12(15)-dien-11-yl) acetate is sourced from PubChem (CID 163022299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).